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240383

Comparative Adsorption Calculations for Carbon Mono-Oxide and Hydro Cyanide Gas Molecules Interaction with Graphene Material Using Density Function Theory

Article

Last updated: 01 Jan 2025

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Subjects

-

Tags

Physical chemistry

Abstract

Density Function Theory (DFT) tool was used to evaluate ground and excitations proprieties for the graphene nano-ribbon and also, computed geometry orientation between the gas molecule and the surface of the nano-system. The ground state calculations are providing relaxation structure, molecular orbital energy, and adsorption energy. Excitation properties are providing UV-Visible proprieties. In the pure state, the bond length for graphene nano-ribbon was in agreement with theoretical calculation and experimental. During the adsorption mechanism especially in the chemical interaction, all proprieties of the system will be changed. Molecular orbital distribution in chemical interaction overlaps gas molecules and some atoms related to graphene nano-ribbon in the distance near the surface. The UV-Visible calculation indicates that only the chemical adsorption appears shifting in the spectrum. Two gases under study have red shifting in electromagnetic radiation. Finally, graphene nano-ribbon was more acceptable to detect CO gas molecules than HCN, and also the ability to use this system in the environmental field.

DOI

10.21608/ejchem.2022.120895.5420

Keywords

Adsorption energy, Energy Gap, Chemical adsorption, Haydro cyanide, Graphene nano-ribbon

Authors

First Name

Hussein

Last Name

Madlol

MiddleName

A.

Affiliation

Radiological Techniques Department, Al-Mustaqbal University College, Iraq

Email

hussein.ali2020@mustaqbal-college.edu.iq

City

-

Orcid

-

First Name

Jasim

Last Name

Salman

MiddleName

M.

Affiliation

University of Babylon -College of Science- Biology Department - Al-Hilla - Iraq

Email

jasimsalman@uobabylon.edu.iq

City

-

Orcid

-

First Name

Ayat

Last Name

Yosif

MiddleName

A.

Affiliation

Department of Dentistry, Al-Zahrawi University College,

Email

ayaataqeeli@gmail.com

City

-

Orcid

-

First Name

Hayder

Last Name

abduljalil

MiddleName

Mohammed

Affiliation

Department of Physics, College of Science, University of Babylon, Iraq.

Email

hayder_abduljalil@yahoo.com

City

-

Orcid

-

First Name

Eman

Last Name

Ahmed

MiddleName

-

Affiliation

Department of Medical Physics, Al-Mustaqbal University College, Babylon, Iraq

Email

muhammad.alsaadi@uobabylon.edu.iq

City

-

Orcid

-

First Name

Halah

Last Name

Mohammed

MiddleName

T.

Affiliation

Anesthesia Techniques Department, Al-Mustaqbal University College, Iraq

Email

muhammad.alsaadi2@uobabylon.edu.iq

City

-

Orcid

-

First Name

Mohammed

Last Name

Al-Seady

MiddleName

A.

Affiliation

Department of Physics-Collage of Science-University of Babylon-Hilla-Iraq

Email

wellmsc@gmail.com

City

Babel

Orcid

0000000236328820

Volume

65

Article Issue

13

Related Issue

37459

Issue Date

2022-12-01

Receive Date

2022-02-08

Publish Date

2022-12-01

Page Start

385

Page End

391

Print ISSN

0449-2285

Online ISSN

2357-0245

Article File

EJCHEM_Volume 65_Issue 13_Pages 385-391.pdf

PDF . 648.0kB

Link

https://ejchem.journals.ekb.eg/article_240383.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=240383

Order

240,383

Type

Original Article

Type Code

297

Publication Type

Journal

Publication Title

Egyptian Journal of Chemistry

Publication Link

https://ejchem.journals.ekb.eg/

MainTitle

Comparative Adsorption Calculations for Carbon Mono-Oxide and Hydro Cyanide Gas Molecules Interaction with Graphene Material Using Density Function Theory

Details

Type

Article

Created At

22 Jan 2023